3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.6662 -0.8005 0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -0.7983 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -3.3506 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -3.3484 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4557 2.0597 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4528 2.0632 0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 1.7832 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 1.7851 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 0.4858 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 0.4864 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 1.6991 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 1.7002 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 -2.0603 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -2.0597 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 -0.7876 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 -0.7864 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 2.9064 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 2.9069 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -3.2741 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -3.2729 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 3.0280 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 3.0304 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 -4.4808 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -4.4802 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 2.7809 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 2.7845 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 3.8772 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 3.8780 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 0.9203 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 0.9233 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 3.5959 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 3.6275 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 3.5941 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 3.6328 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -5.4324 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -5.4261 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 3.7251 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 2.1899 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5367 3.7337 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 2.2078 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 -4.2832 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 -2.4638 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 2.5997 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 1.2062 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione
4.2 InChI
InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2
4.3 InChIKey
WHPNHQRWWMLKPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1NCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCO
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
